MMsINC Database Search


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MMsINC code: MMs01623231

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1c(cccc1C)CC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H18N2O/c1-3-14-9-6-7-13(2)18(14)21-19(22)17-12-11-15-8-4-5-10-16(15)20-17/h4-12H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1223 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.93249	SlogP: 4.35789	Reactive groups: 0

Topological Properties
Globularity: 0.122462	Sterimol/B1: 2.48017	Sterimol/B2: 3.34743	Sterimol/B3: 5.15376
Sterimol/B4: 7.73685	Sterimol/L: 16.1651

Surface and Volume Properties
Accessible surface: 538.815	Positive charged surface: 310.691	Negative charged surface: 223.763	Volume: 296.125
Hydrophobic surface: 476.259	Hydrophilic surface: 62.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.